71094223
  -OEChem-04242419423D

 52 52  0     0  0  0  0  0  0999 V2000
    1.1605   -1.8446   -0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -0.3220    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023    2.7545    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    2.0429   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    2.8141    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.9314   -0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    3.4871    1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.1495    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.0527   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -2.4511   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997   -0.1808    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    3.5195    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -2.4513    0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -1.7352    0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -1.0391    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317   -1.1508   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -2.2080    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -1.5120    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.4297   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -2.0966    2.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    0.0917   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    0.6834   -2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    3.7703    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    2.2285    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046    1.0445   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    2.5924   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.7986    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    3.3626   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089    1.5056   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    2.9374   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    2.9492    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    4.5118    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.7040    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.1672   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.6035   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -2.9702   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -3.0211   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -0.6540    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    4.0769    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    4.0049    2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    2.5065    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -3.4966    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.9079    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -0.7930   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -2.6780    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -1.4368    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -2.4657    3.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.8670   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.7410   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -0.0617   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    1.5305   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    1.0355   -3.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71094223

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
54
89
92
137
71
96
87
55
50
37
16
62
134
120
101
135
60
78
59
104
82
69
133
90
77
13
44
28
138
5
67
2
128
99
93
17
51
132
139
64
124
3
115
52
126
146
125
122
95
68
56
103
81
119
46
45
84
66
26
123
105
85
29
143
91
30
73
136
102
58
18
41
43
94
23
117
113
40
63
31
32
76
114
65
35
111
108
80
107
100
106
36
130
10
98
34
49
47
131
48
86
9
140
53
144
33
4
57
6
109
39
116
97
142
121
72
127
42
14
61
75
83
74
118
70
88
145
7
8
25
110
112
38
129
79
141
21
11
27
24
12
15
20
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
11 -0.29
13 0.28
14 0.08
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 0.42
2 -0.57
20 -0.15
21 0.06
33 0.15
38 0.15
44 0.15
45 0.15
46 0.15
47 0.15
6 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 22 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
6 14 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
043CCFCF00000001

> <PUBCHEM_MMFF94_ENERGY>
35.5607

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18269577008437762120
1100329 8 17906177252363194184
11513181 2 17916034456005861158
12553582 1 18126304144910930632
12596602 18 13623540081720666711
12769317 202 18115850971658590471
12788726 201 18270696349845635064
13402501 40 18186792608543871276
14251757 17 18186235134499665477
14464042 87 18201722808518969609
14681490 219 18342162363746588685
15322687 12 17175994853344130021
17093844 170 18114166537262311292
17357779 13 18341623585910826270
19930381 70 17765719405085983819
20621476 13 18197216073507450824
21475661 188 17968084344026592318
23558518 356 18266470810357884072
23559900 14 17749112137080364646
238 59 17763444506890857470
3014063 31 18413110537292375560
338550 245 18193012442585456577
3524813 1 18113332041826789727
6438718 38 17770512944827888476

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
8.45
4.46
1.91
0.59
3.4
-0.25
-0.36
-4.37
1.1
2.24
-2.44
0.24
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.624

> <PUBCHEM_SHAPE_VOLUME>
263.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$